MMsINC Database Search


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MMsINC code: MMs02451449

Type: Neutral
Formula: C₂₇H₁₈N₂O₄

SMILES:

O=C1N(CCCN2C(=O)c3c4c(cccc4ccc3)C2=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C27H18N2O4/c30-24-18-10-1-6-16-7-2-11-19(22(16)18)25(31)28(24)14-5-15-29-26(32)20-12-3-8-17-9-4-13-21(23(17)20)27(29)33/h1-4,6-13H,5,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7123 kcal/mol

Physical Properties
Molecular Weight: 434.451 g/mol	logS: -8.23645	SlogP: 4.2753	Reactive groups: 0

Topological Properties
Globularity: 0.090761	Sterimol/B1: 2.4406	Sterimol/B2: 2.51541	Sterimol/B3: 5.39683
Sterimol/B4: 7.23914	Sterimol/L: 17.6586

Surface and Volume Properties
Accessible surface: 672.027	Positive charged surface: 351.483	Negative charged surface: 298.401	Volume: 391.75
Hydrophobic surface: 554.172	Hydrophilic surface: 117.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.